CompChem-Database: details for selected entry

ChEBI178639_s0_p7 (94749)

FormulaC42H77NO10P
MW787.04
InChIKeyREOFMXHNUCDXCP-LLSCLUAYNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms133
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.23
logP10.3451
PSA183.11
MR223.362
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-670.88033
PM7_Total_Energy_ev-9521.20804
PM7_Electronic_Energy_ev-128505.46311
PM7_Dipole_Debye29.46129
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.949
PM7_LUMO_Energy_ev2.125
PM7_COSMO_Area_square_ang726.59
PM7_COSMO_Volue_cubic_ang1095.1
PM7_Electron_Affinity_ev-2.125
PM7_Ionization_Energy_ev5.949
PM7_Energy_Gap_ev8.074
PM7_Global_Hardness_ev4.037
PM7_Global_Softness_ev0.24770869457517958
PM7_Chemical_Potential_ev-1.912
PM7_Electronigativity_ev1.912
PM7_Back_Donation_Energy_ev-1.00925
PM7_Electrophilicity_ev0.4527797869705227
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hexadecanoyloxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCC/C=C/C/C=CCCCCC
InChI1/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,38-39H,3-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H77NO10P/h43H/q-1
InChI_3D1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,38-39H,3-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b13-11-,18-17-/t38-,39+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,37,2,4,12,18,36,23,27,34,31,32,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s28;s29;s30;s32;s33;s34;s35s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,4.9641,0;18,2.4641,0;2,-5.1962,0;11.134,19.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,5.9641,0;1.5,-4.3301,0;11.134,18.9641,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,6.9641,0;1,-3.4641,0;11.134,17.9641,0;2.5,2.5981,0;6.5,2.5981,0;11.134,7.9641,0;11.134,16.9641,0;3.5,2.5981,0;5.5,2.5981,0;11.134,8.9641,0;11.134,15.9641,0;4.5,2.5981,0;11.134,9.9641,0;11.134,14.9641,0;11.134,10.9641,0;11.134,13.9641,0;11.134,11.9641,0;11.134,12.9641,0;17,3.4641,0;11,3.4641,0;13,3.4641,0;18,3.4641,0;12,3.4641,0;19,3.4641,0;10,1.7321,0;10.2679,4.4641,0;17.134,1.9641,0;15,4.4641,0;18.866,1.9641,0;15,2.4641,0;10,3.4641,0;12,4.4641,0;16,3.4641,0;14,3.4641,0;15,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.634,19.9641,0;11.634,19.9641,0;11.134,20.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.634,5.9641,0;11.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,18.9641,0;10.634,18.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;10.634,6.9641,0;11.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,17.9641,0;10.634,17.9641,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,7.9641,0;11.634,7.9641,0;11.634,16.9641,0;10.634,16.9641,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,8.9641,0;11.634,8.9641,0;11.634,15.9641,0;10.634,15.9641,0;4.5,2.0981,0;4.5,3.0981,0;10.634,9.9641,0;11.634,9.9641,0;11.634,14.9641,0;10.634,14.9641,0;10.634,10.9641,0;11.634,10.9641,0;11.634,13.9641,0;10.634,13.9641,0;10.634,11.9641,0;11.634,11.9641,0;11.634,12.9641,0;10.634,12.9641,0;17,2.9641,0;17,3.9641,0;11,2.9641,0;11,3.9641,0;13,3.9641,0;13,2.9641,0;18,3.9641,0;12,2.9641,0;19,3.9641,0;19,2.9641,0;19.5,3.4641,0;
DuplicatesChEBI178639_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.sdf